Information card for entry 1519461

Structure parameters

• Formula: C26 H20 Fe N2 O2
• Calculated formula: C26 H20 Fe N2 O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)/C=C/C(=O)c1ccccn1)/C=C/C(=O)c1ccccn1
• Title of publication: C26H20FeN2O2
• Authors of publication: Butler, Ian R.; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 907
• a: 13.0933 ± 0.0005 Å
• b: 10.344 ± 0.0004 Å
• c: 15.4112 ± 0.0007 Å
• α: 90°
• β: 111.319 ± 0.002°
• γ: 90°
• Cell volume: 1944.42 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No